Identification of the high-energy conformer of octa-1,3,5,7-tetraene detected in the one-photon excitation fluorescence spectrum View Full Text


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Article Info

DATE

2009-12

AUTHORS

Yurii N. Panchenko, Charles W. Bock, Alexander V. Abramenkov, Joseph D. Larkin

ABSTRACT

Scaled quantum-mechanical force field (SQM-FF) vibrational analyses at the HF/6-31G//HF/6-31G computational level of the gauche, Trans,trans,Trans,trans-, gauche,Trans,trans,Cis,trans-, trans,Trans,gauche,Trans,trans-, and trans,Cis,trans,Trans,trans-conformers of octa-1,3,5,7-tetraene were used to identify the rotational isomer observed in the one-photon excitation fluorescence spectrum of this conjugated molecule (Ackerman et al. in J Chem Phys 80:39–44, 1984) as the gauche,Trans,trans,Trans,trans (gTtTt)-conformer. The analysis was performed by comparing the RMS deviations of the 14 fundamental wavenumbers assigned to the high-energy conformer of octa-1,3,5,7-tetraene in the fluorescence spectrum with those calculated for these conformers. Some reassignments of the wavenumbers, originally suggested by experimental observations, were required for the current analysis. The non-planar structure of gTtTt-octa-1,3,5,7-tetraene was calculated to have the terminal –CH=CH2 moiety rotated by ~30.5° with respect to the remainder of the nearly planar skeleton using both the HF/6-31G and MP2(FC)/aug-cc-pVDZ computational levels. The barriers to rotation of the –CH=CH2 moiety at the MP2(FC)/aug-cc-pVDZ level were as follows: rotation from the lowest-energy planar all-trans conformer to the non-planar gTtTt-conformer was 31.4 kJ/mol; rotation from the gTtTt-conformer to the planar all-trans conformer was 18.0 kJ/mol; and the barrier between the two equivalent gTtTt-octa-1,3,5,7-tetraene conformers was only 1.4 kJ/mol. More... »

PAGES

983

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11224-009-9501-5

DOI

http://dx.doi.org/10.1007/s11224-009-9501-5

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1006292572


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Download the RDF metadata as:  json-ld nt turtle xml License info

HOW TO GET THIS DATA PROGRAMMATICALLY:

JSON-LD is a popular format for linked data which is fully compatible with JSON.

curl -H 'Accept: application/ld+json' 'https://scigraph.springernature.com/pub.10.1007/s11224-009-9501-5'

N-Triples is a line-based linked data format ideal for batch operations.

curl -H 'Accept: application/n-triples' 'https://scigraph.springernature.com/pub.10.1007/s11224-009-9501-5'

Turtle is a human-readable linked data format.

curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1007/s11224-009-9501-5'

RDF/XML is a standard XML format for linked data.

curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1007/s11224-009-9501-5'


 

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